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Energy Expression of the Chemical Bond between Atoms in Metal Compounds and Its Application to Quantum Design of Hydrogen Storage Compounds

Research Project

Project/Area Number 25420695
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical properties of metals/Metal-base materials
Research InstitutionToyota Physical and Chemical Research Institute

Principal Investigator

Morinaga Masahiko  公益財団法人豊田理化学研究所, その他部局等, フェロー (50126950)

Co-Investigator(Kenkyū-buntansha) Shigeharu Kamado  長岡技術科学大学, 工学研究科, 教授 (30152846)
Hiroshi Yukawa  名古屋大学, 工学研究科, 助教 (50293676)
Masahito Yoshino  名古屋大学, 工学研究科, 助教 (10397466)
Project Period (FY) 2013-04-01 – 2016-03-31
Project Status Completed (Fiscal Year 2015)
Budget Amount *help
¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2015: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2014: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2013: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Keywords原子化エネルギー / 水素貯蔵材料 / 金属化合物 / 化学結合 / 量子材料設計 / 炭化物 / 窒化物 / 硫化物 / ホウ化物 / 酸化物 / フッ化物
Outline of Final Research Achievements

Atomization energy approach is developed for treating consistently the chemical bond between atoms in a variety of 3d transition metal compounds, MmXn, such as borides, carbides, nitrides, oxides, fluorides and sulfides. The atomization energies of metal element (M) and non-metal element (X) are the energies gained or lost by forming MmXn. An atomization energy diagram is first made for the 3d transition metal compounds. The atomization energies correlate with the M composition, interatomic distances and overall density as well. This energetic approach leads to the better understanding of the role of non-metal elements, X (=B, C, N, O, F and S) as well as metal elements, M (=Ti, Cr, Fe) in the compound formation.
A new platform for quantum materials design is then constructed on the solid ground of the atomization energy, focusing mainly on non-metal elements. It is applied practically to the design of hydrogen storage magnesium compounds containing non-metal elements.

Report

(4 results)
  • 2015 Annual Research Report   Final Research Report ( PDF )
  • 2014 Research-status Report
  • 2013 Research-status Report
  • Research Products

    (21 results)

All 2016 2015 2014 2013

All Journal Article (9 results) (of which Peer Reviewed: 5 results,  Open Access: 3 results,  Acknowledgement Compliant: 3 results) Presentation (12 results) (of which Invited: 4 results)

  • [Journal Article] Alloy Design Based on Molecular Orbital Method2016

    • Author(s)
      M. Morinaga
    • Journal Title

      Materials Transactions

      Volume: 57 Pages: 213-226

    • NAID

      130005066806

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] マグネシウム中の合金元素近傍の局所格子歪と原子化エネルギーによる化学結合の解析2016

    • Author(s)
      森永正彦
    • Journal Title

      豊田研究報告

      Volume: 69

    • NAID

      40020869672

    • Related Report
      2015 Annual Research Report
    • Acknowledgement Compliant
  • [Journal Article] 分子軌道法による合金設計2015

    • Author(s)
      森永正彦
    • Journal Title

      まてりあ

      Volume: 54 Pages: 207-217

    • NAID

      130005066806

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] マグネシウム中の合金元素近傍の局所格子歪と電子状態2015

    • Author(s)
      森永正彦,吉野正人,湯川 宏, 本間智之, 鎌土重晴, 石川敦之,中井浩巳
    • Journal Title

      DV-Xa研究協会会報

      Volume: 28

    • Related Report
      2015 Annual Research Report
  • [Journal Article] Energy Expression of the Chemical Bond Between Atoms in Hydrides and Oxides and Its Application to Materials Design2015

    • Author(s)
      M. Morinaga, H. Yukawa, H. Nakai
    • Journal Title

      The DV-Xa Molecular-OrbitalCalculation Method, Eds. T. Ishii et al., Springer

      Volume: 1 Pages: 183-213

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Electronic Approach to Alloy Design2014

    • Author(s)
      M. Morinaga
    • Journal Title

      Transactions on GIGAKU

      Volume: 2

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] 原子化エネルギーから見た高圧下でのシリカの相転移と化学結合2014

    • Author(s)
      森永正彦,吉野正人,湯川 宏, 石川敦之,中井浩巳
    • Journal Title

      DV-Xa研究協会会報

      Volume: 27 Pages: 55-58

    • Related Report
      2014 Research-status Report
  • [Journal Article] Electronic approach to alloy design2014

    • Author(s)
      M. Morinaga
    • Journal Title

      Transactions in GIGAKU in Nagaoka University of Technology ,IGCN 2013

      Volume: 2

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] 原子化エネルギーから見た3d遷移金属フッ化物の化学結合2013

    • Author(s)
      森永正彦, 齋藤由樹,伊藤和樹,吉野正人,湯川 宏, 中井浩巳
    • Journal Title

      DV-Xa研究協会会報

      Volume: 26 Pages: 58-61

    • Related Report
      2013 Research-status Report
  • [Presentation] チタン中の合金元素近傍の局所格子歪と化学結合2016

    • Author(s)
      森永正彦,吉野正人,湯川 宏, 本間智之, 鎌土重晴, 石川敦之,中井浩巳
    • Organizer
      第158回日本金属学会春期講演大会
    • Place of Presentation
      東京理科大学(東京都)
    • Year and Date
      2016-03-23
    • Related Report
      2015 Annual Research Report
  • [Presentation] マグネシウム中の合金元素近傍の局所格子歪と化学結合2015

    • Author(s)
      森永正彦,吉野正人,湯川 宏, 本間智之, 鎌土重晴, 石川敦之,中井浩巳
    • Organizer
      第157回日本金属学会秋期講演大会
    • Place of Presentation
      九州大学(福岡県)
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] マグネシウム中の合金元素近傍の局所格子歪と電子状態2015

    • Author(s)
      森永正彦,吉野正人,湯川 宏, 本間智之, 鎌土重晴, 石川敦之,中井浩巳
    • Organizer
      第28回DV-Xa研究会
    • Place of Presentation
      山形大学(山形県)
    • Year and Date
      2015-08-05
    • Related Report
      2015 Annual Research Report
  • [Presentation] 分子軌道法による合金設計(第60回日本金属学会賞受賞講演)2015

    • Author(s)
      森永正彦
    • Organizer
      日本金属学会2015年春期講演大会
    • Place of Presentation
      東京大学駒場Iキャンパス(東京都)
    • Year and Date
      2015-03-18 – 2015-03-20
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] 原子化エネルギーから見た高圧下のSiO2とMgSiO3の化学結合2014

    • Author(s)
      森永正彦,吉野正人,湯川 宏, 石川敦之,中井浩巳
    • Organizer
      日本金属学会2014年秋期講演大会
    • Place of Presentation
      名古屋大学(愛知県)
    • Year and Date
      2014-09-24 – 2014-09-26
    • Related Report
      2014 Research-status Report
  • [Presentation] 原子化エネルギーから見た高圧下でのシリカの相転移と化学結合2014

    • Author(s)
      森永正彦,吉野正人,湯川 宏, 石川敦之,中井浩巳
    • Organizer
      第27回DV-Xa研究会
    • Place of Presentation
      名古屋大学(愛知県)
    • Year and Date
      2014-08-06 – 2014-08-08
    • Related Report
      2014 Research-status Report
  • [Presentation] Electronic Approach to Alloy Design2014

    • Author(s)
      M. Morinaga
    • Organizer
      Nanjing University of Science and Technology
    • Place of Presentation
      Nanjing University of Science and Technology, China
    • Year and Date
      2014-05-21
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] Energy Expression of the Chemical Bond between Atoms in Hydrides and Oxides and Its Application to Materials Design2014

    • Author(s)
      M. Morinaga
    • Organizer
      University of Shanghai for Science and Technology
    • Place of Presentation
      University of Shanghai for Science and Technology, China
    • Year and Date
      2014-05-20
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] 原子化エネルギーから見た遷移金属ホウ化物の化学結合2014

    • Author(s)
      森永正彦, 齋藤由樹,伊藤和樹, 吉野正人,湯川 宏, 中井浩巳
    • Organizer
      第154回日本金属学会春期講演大会
    • Place of Presentation
      東京工業大学(東京都)
    • Related Report
      2013 Research-status Report
  • [Presentation] Electronic approach to alloy design2013

    • Author(s)
      M. Morinaga
    • Organizer
      2nd International GIGAKU Conference in Nagaoka IGCN 2013
    • Place of Presentation
      長岡技術科学大学(新潟県)
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] 原子化エネルギーから見た3d遷移金属フッ化物の化学結合2013

    • Author(s)
      森永正彦, 齋藤由樹,伊藤和樹, 吉野正人,湯川 宏, 中井浩巳
    • Organizer
      第26回DV-Xa研究会
    • Place of Presentation
      龍谷大学(京都府)
    • Related Report
      2013 Research-status Report
  • [Presentation] 原子化エネルギーから見た遷移金属酸化物とフッ化物の化学結合2013

    • Author(s)
      森永正彦, 齋藤由樹,伊藤和樹, 吉野正人,湯川 宏, 中井浩巳
    • Organizer
      第153回日本金属学会秋期講演大会
    • Place of Presentation
      金沢大学(石川県)
    • Related Report
      2013 Research-status Report

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Published: 2014-07-25   Modified: 2019-07-29  

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